N-[(E)-(3-benzyl-1,3-benzothiazol-2-ylidene)amino]piperidine-4-carboxamide
Formula:C20H22N4OS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
N-[(E)-(3-benzyl-1,3-benzothiazol-2-ylidene)amino]piperidine-4-carboxamide is a drug-like molecule.
| MolName | N-[(E)-(3-benzyl-1,3-benzothiazol-2-ylidene)amino]piperidine-4-carboxamide |
| MolecularFormula | C20H22N4OS |
| Smiles | O=C(C1CCNCC1)N/N=C1/Sc(cccc2)c2N1Cc1ccccc1 |
| InChI | InChI=1S/C20H22N4OS/c25-19(16-10-12-21-13-11-16)22-23-20-24(14-15-6-2-1-3-7-15)17-8-4-5-9-18(17)26-20/h1-9,16,21H,10-14H2,(H,22,25) |
| InChIK | CEJIJOVZNMAICW-UHFFFAOYSA-N |
| TotalMolweight | 366.488 |
| Molweight | 366.488 |
| MonoisotopicMass | 366.151431 |
| CLogP | 2.6425 |
| CLogS | -5.228 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 278.75 |
| Relative PSA | 0.24578 |
| PolarSurfaceArea | 82.03 |
| Druglikeness | 5.8718 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | acyl-hydrazone |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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